Action: VES_OUTPUT_BASISFUNCTIONS

Module	ves
Description	Usage
Output basis functions to file.

Details and examples

Output basis functions to file.

This action can be used to write out to a grid file the values and derivatives of given basis functions. This is normally used for debugging when programming new types of basis functions. For example, it is possible to calculate the derivatives numerically and compare to the analytically calculated derivatives.

This action is normally used through the driver.

Examples

In the following input we define a Legendre polynomials basis functions of order 14 over the interval -4.0 to 4.0 and output their values and derivatives to files called bfL.values.data and bfL.derivs.data.

Click on the labels of the actions for more information on what each action computes

BF_LEGENDRELegendre polynomials basis functions. More details ...
 ORDERThe order of the basis function expansion=14
 MINIMUMThe minimum of the interval on which the basis functions are defined=-4.0
 MAXIMUMThe maximum of the interval on which the basis functions are defined=4.0
 LABELa label for the action so that its output can be referenced in the input to other actions=bfL
... BF_LEGENDRE

The BF_LEGENDRE action with label bfL calculates somethingVES_OUTPUT_BASISFUNCTIONSOutput basis functions to file. More details ...
 BASIS_FUNCTIONSthe label of the basis functions that you want to use=bfL
 GRID_BINSthe number of bins used for the grid for writing the basis function values and derivatives=200
 FORMAT_VALUES_DERIVSthe numerical format of the basis function values and derivatives written to file=%13.6f
... VES_OUTPUT_BASISFUNCTIONS

This input should be run through the driver by using a command similar to the following one where the trajectory/configuration file configuration.gro is needed to trick the code to exit correctly.

plumed driveranalyze trajectories with plumed This action has hidden defaults. More details --plumed specify the name of the plumed input file plumed.dat --igrothe trajectory in gro format configuration.gro

The driver action with label plumed calculates somethingplumed driveranalyze trajectories with plumed This action uses the defaults shown here. More details --plumed specify the name of the plumed input file plumed.dat --igrothe trajectory in gro format configuration.gro
 --timestep the timestep that was used in the calculation that produced this trajectory in picoseconds 1.0 --trajectory-stride the frequency with which frames were output to this trajectory during the simulation (0 means that the number of the step is read from the trajectory file, currently working only for xtc/trr files read with --ixtc/--trr) 1 --multi set number of replicas for multi environment (needs MPI) 0 --dump-forces-fmt the format to use to dump the forces %%f 

Full list of keywords

The following table describes the keywords and options that can be used with this action

Keyword	Type	Default	Description
BASIS_FUNCTIONS	compulsory	none	the label of the basis functions that you want to use
GRID_BINS	optional	not used	the number of bins used for the grid for writing the basis function values and derivatives
GRID_MINThis keyword do not have examples	optional	not used	the minimum of the grid for writing the basis function values and derivatives
GRID_MAXThis keyword do not have examples	optional	not used	the maximum of the grid for writing the basis function values and derivatives
FILE_VALUESThis keyword do not have examples	optional	not used	filename of the file on which the basis function values are written
FILE_DERIVSThis keyword do not have examples	optional	not used	filename of the file on which the basis function derivatives are written
FORMAT_VALUES_DERIVS	optional	not used	the numerical format of the basis function values and derivatives written to file
FORMAT_VALUESThis keyword do not have examples	optional	not used	the numerical format of the basis function derivatives written to file
FORMAT_DERIVSThis keyword do not have examples	optional	not used	the numerical format of the basis function values written to file
FILE_TARGETDIST_AVERAGESThis keyword do not have examples	optional	not used	filename of the file on which the averages over the target distributions are written
FORMAT_TARGETDIST_AVERAGESThis keyword do not have examples	optional	not used	the numerical format of the target distribution averages written to file
FILE_TARGETDISTThis keyword do not have examples	optional	not used	filename of the files on which the target distributions are written
TARGET_DISTRIBUTIONThis keyword do not have examples	optional	not used	the target distribution to be used
IGNORE_PERIODICITYThis keyword do not have examples	optional	false	if the periodicity of the basis functions should be ignored
NUMERICAL_DERIVATIVESThis keyword do not have examples	optional	false	if the derivatives of the basis functions should be calculated numerically